4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide

C18H21BrN2O2S — CID 48858058

IUPAC4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H21BrN2O2S/c1-18(2,3)20-16(22)12-5-7-13(8-6-12)17(23)21(4)10-15-9-14(19)11-24-15/h5-9,11H,10H2,1-4H3,(H,20,22)
InChIKeyCGOKCEYUUITSIW-UHFFFAOYSA-N
MW409.35 g/mol
LogP4.31
Rot. Bonds4

About 4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide

4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide (PubChem CID 48858058) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide
PubChem CID48858058
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H21BrN2O2S/c1-18(2,3)20-16(22)12-5-7-13(8-6-12)17(23)21(4)10-15-9-14(19)11-24-15/h5-9,11H,10H2,1-4H3,(H,20,22)
InChIKeyCGOKCEYUUITSIW-UHFFFAOYSA-N
XLogP4.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide with MolForge

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-4-tert-butyl-N-methylbenzamide
CID 63531679
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(2-methylpropanoylamino)benzamide
CID 55780946
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzamide
CID 47421884
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-iodo-N-methylbenzamide
CID 103220863
3,5-diacetamido-N-[(4-bromothiophen-2-yl)methyl]-N-methylbenzamide
CID 55843736
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-3-sulfanylbenzamide
CID 107026057
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
CID 62174359
N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,5-dimethylbenzamide
CID 112695551
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 115730250
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55742591

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide (CID 48858058) is 4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide is CN(Cc1cc(Br)cs1)C(=O)c1ccc(C(=O)NC(C)(C)C)cc1.
What is the InChIKey of 4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide?
The InChIKey is CGOKCEYUUITSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c1-18(2,3)20-16(22)12-5-7-13(8-6-12)17(23)21(4)10-15-9-14(19)11-24-15/h5-9,11H,10H2,1-4H3,(H,20,22).
What are the key properties of 4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide?
4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide has a molecular weight of 409.35 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-bromothiophen-2-yl)methyl]-1-N-tert-butyl-4-N-methylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 48858058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).